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Pr2Mn3VH12

Alexandria ALEX

Alex-ID: agm006489686 · Space group: R-3m (#166)

Basic Information

Formula
Pr2Mn3VH12
Alex-ID
agm006489686
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.20
ų
Cell a
5.9698
Å
Cell b
5.9698
Å
Cell c
5.9698
Å
α angle
59.93
°
β angle
59.93
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Mn3VH12
Pr
2.00 · 11.1%
Mn
3.00 · 16.7%
V
1.00 · 5.6%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-0.2897
eV/atom
Corrected total energy
-90.2866
eV
Raw total energy
-90.2866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7259
Total magnetisation
8.3416
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

MnV PrMnH6

Computed at

2024-01-28 20:48:12.835852

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006489686).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006489686
data_agm006489686
_cell_length_a     5.96983
_cell_length_b     5.96983
_cell_length_c     5.96983
_cell_angle_alpha  59.92755
_cell_angle_beta   59.92755
_cell_angle_gamma  59.92755
_cell_volume       150.19525
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.62010 0.62010 0.62010 1.00000
  Pr2 Pr 0.37990 0.37990 0.37990 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.33420 0.33420 0.86540 1.00000
  H2 H 0.89249 0.89249 0.36722 1.00000
  H3 H 0.89249 0.36722 0.89249 1.00000
  H4 H 0.33420 0.86540 0.33420 1.00000
  H5 H 0.36722 0.89249 0.89249 1.00000
  H6 H 0.86540 0.33420 0.33420 1.00000
  H7 H 0.66580 0.66580 0.13460 1.00000
  H8 H 0.10751 0.10751 0.63278 1.00000
  H9 H 0.10751 0.63278 0.10751 1.00000
  H10 H 0.66580 0.13460 0.66580 1.00000
  H11 H 0.63278 0.10751 0.10751 1.00000
  H12 H 0.13460 0.66580 0.66580 1.00000
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